Details of the Drug

General Information of Drug (ID: DMI5R3E)

Drug Name
(+/-)-oxiran-2-ylmethyl (9Z)-octadec-9-enoate
Synonyms
Glycidyl oleate; Glycidol oleate; Oleic acid glycidyl ester; 2,3-Epoxypropyl oleate; Glycidyl octadecenoate; 5431-33-4; 2,3-Epoxy-1-propanol oleate; NSC 13542; 2,3-Epoxypropyl ester of oleic acid; Oxiranylmethyl ester of 9-octadecenoic acid; Oleic acid, 2,3-epoxypropyl ester; EINECS 226-588-0; Glycidylester kyseliny olejove [Czech]; AI3-03518; CHEMBL230967; CHEBI:82469; VWYIWOYBERNXLX-KTKRTIGZSA-N; 9-OCTADECENOIC ACID (Z)-, OXIRANYLMETHYL ESTER; Oxiranyl methyl ester 9-octadecenoic acid; 9-Octadecenoic acid (9Z)-, oxiranylmet
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 338.5
Logarithm of the Partition Coefficient (xlogp) 7.3
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H38O3
IUPAC Name
oxiran-2-ylmethyl (Z)-octadec-9-enoate
Canonical SMILES
CCCCCCCC/C=C\\CCCCCCCC(=O)OCC1CO1
InChI
InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3/b10-9-
InChIKey
VWYIWOYBERNXLX-KTKRTIGZSA-N
Cross-matching ID
PubChem CID
5354568
ChEBI ID
CHEMBL82469
CAS Number
5431-33-4
TTD ID
D0D7MP
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fatty acid amide hydrolase (FAAH) TTDP1UC NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Fatty acid amide hydrolase (FAAH) DTT NO-GeName 2.65E-01 0.02 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-activity relationship of a series of inhibitors of monoacylglycerol hydrolysis--comparison with effects upon fatty acid amide hydrolase. J Med Chem. 2007 Oct 4;50(20):5012-23.